ergo
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Simple atom representation by its charge and cartesian coordinates. More...
#include <molecule.h>
Public Attributes | |
ergo_real | charge |
ergo_real | coords [3] |
Simple atom representation by its charge and cartesian coordinates.
ergo_real Atom::charge |
Referenced by Stream::addAtom(), BasisInfoStruct::addBasisfuncsForPoint(), compute_dipole_moment_onecoord(), compute_h_core_matrix_sparse(), compute_V_and_gradient_linear(), compute_V_hierarchical(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), create_nuclei_mm_tree(), do_interaction_recursive(), do_interaction_recursive_2(), do_mulliken_atomic_charges(), do_tdhf_dynamics(), es_run(), get_gradient_using_explicit_integrals(), get_max_charge(), get_multipole_contribs_for_atom(), get_nucl_repulsion_energy_using_multipoles(), ErgoMolInfo::getAtom(), BasisInfoStruct::getNoOfBasisFuncsForAtomType(), Molecule::getNuclearElectricFieldEnergy(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), Molecule::getNuclearRepulsionEnergyQuadratic(), main(), simplePrimVintegralSingle(), test_V_by_explicit_comparison(), test_V_by_explicit_comparison_tight(), and write_gcube_file_header().
ergo_real Atom::coords[3] |
Referenced by Stream::addAtom(), BasisInfoStruct::addBasisfuncsForPoint(), compute_dipole_moment_onecoord(), SCF_restricted::compute_gradient_fixeddens(), compute_h_core_matrix_sparse(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), create_nuclei_mm_tree(), do_density_images(), do_interaction_recursive(), do_interaction_recursive_2(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), get_distance_between_atoms(), get_gradient_using_explicit_integrals(), get_gradient_using_finite_differences(), get_mulliken_charges(), get_multipole_contribs_for_atom(), get_nucl_repulsion_energy_using_multipoles(), ErgoMolInfo::getAtom(), ErgoMolInfo::getExps(), BasisInfoStruct::getNoOfBasisFuncsForAtomType(), Molecule::getNuclearElectricFieldEnergy(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), main(), simplePrimVintegralSingle(), test_V_by_explicit_comparison(), test_V_by_explicit_comparison_tight(), try_integral_diffs(), and write_gcube_file_header().